CID 5496024

Schembl7479793

Structural Information

Molecular Formula
C15H18N6O4S
SMILES
C1COCCN1CCNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H18N6O4S/c22-13(11-2-1-3-12(10-11)21(23)24)17-15-19-18-14(26-15)16-4-5-20-6-8-25-9-7-20/h1-3,10H,4-9H2,(H,16,18)(H,17,19,22)
InChIKey
UTEBFVNBVGPWGA-UHFFFAOYSA-N
Compound name
N-[5-(2-morpholin-4-ylethylamino)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.11102 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11830 179.3
[M+Na]+ 401.10024 181.4
[M-H]- 377.10374 185.3
[M+NH4]+ 396.14484 185.6
[M+K]+ 417.07418 174.2
[M+H-H2O]+ 361.10828 173.2
[M+HCOO]- 423.10922 194.1
[M+CH3COO]- 437.12487 210.9
[M+Na-2H]- 399.08569 184.1
[M]+ 378.11047 175.7
[M]- 378.11157 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe